Geometry & MOs

Info

ID:

16999

PubChem CID:

481860

Reduced:

N6O9C45H56 (1)

Stoich.:

A6B9C45D56 (1)

Weight, g/mol:

824.410877

ΔHf, kcal/mol:

-334.78

Dipole, Da:

5.41

IP(EA), eV:

 -9.4(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations